1-(1-chloro-2-methylpropoxy)pentane

C9H19ClO — CID 23124473

IUPAC1-(1-chloro-2-methylpropoxy)pentane
SMILESCCCCCOC(Cl)C(C)C
InChIInChI=1S/C9H19ClO/c1-4-5-6-7-11-9(10)8(2)3/h8-9H,4-7H2,1-3H3
InChIKeyQJKNHOBKSZUIAL-UHFFFAOYSA-N
MW178.70 g/mol
LogP3.41
Rot. Bonds6

About 1-(1-chloro-2-methylpropoxy)pentane

1-(1-chloro-2-methylpropoxy)pentane (PubChem CID 23124473) has the molecular formula C9H19ClO and a molecular weight of 178.70 g/mol. Its IUPAC name is 1-(1-chloro-2-methylpropoxy)pentane.

Molecular Properties

Compound Name1-(1-chloro-2-methylpropoxy)pentane
PubChem CID23124473
Molecular FormulaC9H19ClO
Molecular Weight178.70 g/mol
Exact Mass178.11
IUPAC Name1-(1-chloro-2-methylpropoxy)pentane
SMILESCCCCCOC(Cl)C(C)C
InChIInChI=1S/C9H19ClO/c1-4-5-6-7-11-9(10)8(2)3/h8-9H,4-7H2,1-3H3
InChIKeyQJKNHOBKSZUIAL-UHFFFAOYSA-N
XLogP3.41
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.70
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(1-chloro-2-methylbutoxy)octane
CID 23124320
1-(1-chloropropoxy)icosane
CID 139652082
1-pentoxyethanethiol
CID 173039509
1-pentoxyethanamine
CID 57262541
1-pentoxyethanol
CID 19598527
4-chloro-4-pentoxybutan-2-ol
CID 88677691
(Z)-1-[1-chloro-1-[(Z)-octadec-9-enoxy]propan-2-yl]oxyoctadec-9-ene;N,N-dimethylmethanamine
CID 87069349
1-heptacontoxyethanol
CID 169098461
1-(1-fluoroethoxy)tridecane
CID 175410550
1-(difluoromethoxy)decane
CID 14400535
1-(1-chloroethoxymethoxy)dodecane
CID 174404410
1-(4-propan-2-yloxybutoxy)tetradecane
CID 167327232

Frequently Asked Questions

What is the IUPAC name of 1-(1-chloro-2-methylpropoxy)pentane?
The IUPAC name of 1-(1-chloro-2-methylpropoxy)pentane (CID 23124473) is 1-(1-chloro-2-methylpropoxy)pentane.
What is the SMILES notation for 1-(1-chloro-2-methylpropoxy)pentane?
The canonical SMILES for 1-(1-chloro-2-methylpropoxy)pentane is CCCCCOC(Cl)C(C)C.
What is the InChIKey of 1-(1-chloro-2-methylpropoxy)pentane?
The InChIKey is QJKNHOBKSZUIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19ClO/c1-4-5-6-7-11-9(10)8(2)3/h8-9H,4-7H2,1-3H3.
What are the key properties of 1-(1-chloro-2-methylpropoxy)pentane?
1-(1-chloro-2-methylpropoxy)pentane has a molecular weight of 178.70 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-chloro-2-methylpropoxy)pentane is sourced from PubChem (CID 23124473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).